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Updated: Feb 25, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

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使用密度校正的DFT来理解密度驱动和功能依赖的错误在水合电子的ab initio模拟中

William R Borrelli1, José L Guardado Sandoval1, Benjamin J Schwartz1

  • 1Department of Chemistry & Biochemistry, University of California, Los Angeles, Los Angeles, California 90095-1569, United States.

Journal of chemical theory and computation
|February 23, 2026
PubMed
概括

在DFT中,密度校正改善了水合电子的电荷移位,但使其与实验数据的一致性恶化. 这表明了DFT的存在.

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